GENERAL INFO

Title: 000076253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.555011951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6987 0.7227 0.0347 1.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6791 -71.0549 -75.3845 -1.7929 -0.1579 0.2131

JOB |

Energies

Energy Value Units
SCF Done: -800.555010002 Eh
Zero-point correction 0.154297 Eh
Thermal correction to Energy 0.164586 Eh
Thermal correction to Enthalpy 0.165530 Eh
Thermal correction to Gibbs Free Energy 0.118025 Eh
Sum of electronic and zero-point Energies -800.400713 Eh
Sum of electronic and thermal Energies -800.390424 Eh
Sum of electronic and thermal Enthalpies -800.389480 Eh
Sum of electronic and thermal Free Energies -800.436985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6666 -0.7535 0.0042 1.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3294 -71.4676 -75.3950 -1.1730 -0.0072 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License